Study of Nuclear Quadrupole Resonance on CO-Doped Single-Walled Carbon Nanotubes: A DFT Computation

A. Ghasemi ； M. Molla ； F. Ashrafi

《Research Journal of Applied Sciences, Engineering and Technology》 4卷15期 (2012/08) Pp. 2543-2547

並列摘要

Carbon Monoxide (CO) gas adsorption on external surface of zig-zag (5, 0) and armchair (4, 4) semiconducting Single-Walled Carbon Nanotube (SWCNTs) were studied using Density Functional Theory (DFT) calculations. Geometry optimizations were carried out by B3LYP/ DFT method at 6-311G* level of theory using the Gaussian98. SWCNTs have been proposed as ideal candidates for various applications of gas sensors due to their amazing physical adsorption properties. We studied the Nuclear Quadrupole Resonance (NQR) of the zigzag (5, 0) and armchair (4, 4) SWCNTs with the optimal length of 7.13 and 9.8 Å, respectively. For the first time, DFT calculations were performed to calculate the interaction of 13-Carbon quadrupole moment with EFG in the considered model of CO-SWCNTs. The evaluated NQR parameters reveal that the EFG tensors of 13-Carbon are influenced and show particular trends from gas molecules in the SWCNTs due to contribution of C-O gas molecule of SWCNTs.

並列關鍵字

DFT ； gas sensors ； Gaussian98 software ； NQR ； single-walled carbon nanotubes